Mol:FL3FAAGS0034
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 42 46 0 0 0 0 0 0 0 0999 V2000 0.2539 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 0.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -1.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 1.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 -1.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 1.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 0.6161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1801 0.0424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5541 0.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9502 0.2923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3890 0.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 0.5017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5031 0.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 0.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 -0.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 -0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 -0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 1.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 -1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 -1.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 -1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 -1.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 1.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 15 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 18 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 30 35 2 0 0 0 0 33 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 27 30 1 0 0 0 0 38 40 1 0 0 0 0 26 41 1 0 0 0 0 41 42 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 41 42 M SBL 1 1 45 M SMT 1 CH2OH M SVB 1 45 -2.2689 1.2346 S SKP 8 ID FL3FAAGS0034 KNApSAcK_ID C00004170 NAME Apigenin 7-(4''-Z-p-coumarylglucoside) CAS_RN - FORMULA C30H26O12 EXACTMASS 578.1424262959999 AVERAGEMASS 578.5202400000001 SMILES O[C@H]([C@@H]1O)[C@@H](OC(C=Cc(c5)ccc(c5)O)=O)C(O[C@H]1Oc(c4)cc(c(c43)C(=O)C=C(O3)c(c2)ccc(O)c2)O)CO M END